[CP2K-user] [CP2K:18527] CP2K not converging
GEEK DEMO
201831510053 at stu.hebut.edu.cn
Thu Mar 9 02:48:47 UTC 2023
I have the same problem. Have you solved it? Try to add USE_RAT_FUN_OPT T
TRUST_RADIUS 0.1 and other parameters in BFGS, but convergence is still
very slow. Is there any better solution? With the same result, vasp can
converge quickly.
在2022年1月20日星期四 UTC+8 21:17:42<Thomas Kühne> 写道：
> Dear Ketong Shao,
>
> hard to say without output. However, I suspect that your SCF may slowly
> converging. But what can be
> said is that SD is not the optimal choice to optimize the geometry, please
> use LBFGS instead, it’s much
> fast …
>
> Greetings,
> Thomas Kühne
>
> Am 23.12.2021 um 04:07 schrieb Ketong Shao <keton... at berkeley.edu>:
>
> Hi all, I am pretty new to CP2K and trying to conduct some geo_opt in it.
> Basically, I am trying to geo opt the Al2O3 (001) surface with 180 atoms,
> possibly with electric field in future. However, it has been over 20 hours
> with 8 mpirun without convergence, which on Vasp with cutoff of 400 ry is
> just 2-3 hours with 8 mpirun. I was wondering if there would be any person
> help me improve the performance. This is what it llike at step 20:
>
> -------- Informations at step = 20 ------------
> Optimization Method = SD
> Total Energy = -1889.4902326283
> Real energy change = -0.0046855940
> Decrease in energy = YES
> Used time = 2067.755
>
> Convergence check :
> Max. step size = 0.0320624632
> Conv. limit for step size = 0.0010000000
> Convergence in step size = NO
> RMS step size = 0.0075760205
> Conv. limit for RMS step = 0.0010000000
> Convergence in RMS step = NO
> Max. gradient = 0.0095505699
> Conv. limit for gradients = 0.0010000000
> Conv. for gradients = NO
> RMS gradient = 0.0022566985
> Conv. limit for RMS grad. = 0.0010000000
> Conv. for gradients = NO
> ---------------------------------------------------
>
> Also, I am not quite sure about the potential and basis set I am using...
> Here is the input profile
>
> &GLOBAL
> PRINT_LEVEL LOW
> PROJECT_NAME Al2O3_ele_geo_opt
> RUN_TYPE GEO_OPT
> &END GLOBAL
> &MOTION
> &CONSTRAINT
> &FIXED_ATOMS
> COMPONENTS_TO_FIX XYZ
> LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
> 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49
> 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74
> 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 97 98 103 104 110 111
> 121 122 127 128 133 134 140 141 151 152 157 158 163 164 170 171
> &END FIXED_ATOMS
> &END CONSTRAINT
> &GEO_OPT
> MAX_FORCE 0.001
> RMS_DR 0.001
> RMS_FORCE 0.001
> OPTIMIZER CG
> MAX_DR 0.001
> TYPE MINIMIZATION
> MAX_ITER 200
> &CG
> MAX_STEEP_STEPS 200
> RESTART_LIMIT 0.9
> &END CG
> &END GEO_OPT
> &END MOTION
> &FORCE_EVAL
> METHOD Quickstep
> &SUBSYS
> &CELL
> B 0.0 13.11625361 0.0
> A 14.415083490000002 0.0 0.0
> PERIODIC XY
> C 0.0 0.0 48.20941833110709
> &END CELL
> &COORD
> Al 0.0 1.93994637 20.0
> Al 0.0 11.17630724 20.0
> Al 2.40251392 0.24609589 21.38709206
> Al 2.40251392 4.12598864 21.38709206
> Al 0.0 6.31203091 22.77418411
> Al 0.0 2.43213816 22.77418411
> Al 0.0 4.61818043 20.0
> Al 0.0 8.49807318 20.0
> Al 2.40251392 10.68411545 21.38709206
> Al 2.40251392 6.8042227 21.38709206
> Al 0.0 8.99026497 22.77418411
> Al 14.41508349 12.87015772 22.77418411
> O 1.47104005 3.2790634 20.0
> O 3.33398778 9.83719021 20.0
> O 1.66699389 3.2790634 22.88731811
> O 0.73552003 9.83719021 21.27395805
> O 13.67956346 3.2790634 21.27395805
> O 3.13803394 9.83719021 22.88731811
> O 1.66699389 12.02323248 22.66105011
> O 3.13803394 5.46510567 20.113134
> O 1.66699389 12.02323248 20.113134
> O 3.13803394 5.46510567 22.66105011
> O 3.87355397 12.02323248 21.38709206
> O 0.93147386 5.46510567 21.38709206
> O 1.47104005 7.65114794 22.77418411
> O 12.94404344 1.09302113 22.77418411
> O 13.67956346 7.65114794 21.50022606
> O 0.73552003 1.09302113 24.04814216
> O 13.67956346 7.65114794 24.04814216
> O 0.73552003 1.09302113 21.50022606
> Al 4.80502783 1.93994637 20.0
> Al 4.80502783 11.17630724 20.0
> Al 7.20754175 0.24609589 21.38709206
> Al 7.20754175 4.12598864 21.38709206
> Al 4.80502783 6.31203091 22.77418411
> Al 4.80502783 2.43213816 22.77418411
> Al 4.80502783 4.61818043 20.0
> Al 4.80502783 8.49807318 20.0
> Al 7.20754175 10.68411545 21.38709206
> Al 7.20754175 6.8042227 21.38709206
> Al 4.80502783 8.99026497 22.77418411
> Al 4.80502783 12.87015772 22.77418411
> O 6.27606788 3.2790634 20.0
> O 8.13901561 9.83719021 20.0
> O 6.47202172 3.2790634 22.88731811
> O 5.54054786 9.83719021 21.27395805
> O 4.0695078 3.2790634 21.27395805
> O 7.94306177 9.83719021 22.88731811
> O 6.47202172 12.02323248 22.66105011
> O 7.94306177 5.46510567 20.113134
> O 6.47202172 12.02323248 20.113134
> O 7.94306177 5.46510567 22.66105011
> O 8.6785818 12.02323248 21.38709206
> O 5.73650169 5.46510567 21.38709206
> O 6.27606788 7.65114794 22.77418411
> O 3.33398778 1.09302113 22.77418411
> O 4.0695078 7.65114794 21.50022606
> O 5.54054786 1.09302113 24.04814216
> O 4.0695078 7.65114794 24.04814216
> O 5.54054786 1.09302113 21.50022606
> Al 9.61005566 1.93994637 20.0
> Al 9.61005566 11.17630724 20.0
> Al 12.01256958 0.24609589 21.38709206
> Al 12.01256958 4.12598864 21.38709206
> Al 9.61005566 6.31203091 22.77418411
> Al 9.61005566 2.43213816 22.77418411
> Al 9.61005566 4.61818043 20.0
> Al 9.61005566 8.49807318 20.0
> Al 12.01256958 10.68411545 21.38709206
> Al 12.01256958 6.8042227 21.38709206
> Al 9.61005566 8.99026497 22.77418411
> Al 9.61005566 12.87015772 22.77418411
> O 11.08109571 3.2790634 20.0
> O 12.94404344 9.83719021 20.0
> O 11.27704955 3.2790634 22.88731811
> O 10.34557569 9.83719021 21.27395805
> O 8.87453563 3.2790634 21.27395805
> O 12.7480896 9.83719021 22.88731811
> O 11.27704955 12.02323248 22.66105011
> O 12.7480896 5.46510567 20.113134
> O 11.27704955 12.02323248 20.113134
> O 12.7480896 5.46510567 22.66105011
> O 13.48360963 12.02323248 21.38709206
> O 10.54152952 5.46510567 21.38709206
> O 11.08109571 7.65114794 22.77418411
> O 8.13901561 1.09302113 22.77418411
> O 8.87453563 7.65114794 21.50022606
> O 10.34557569 1.09302113 24.04814216
> O 8.87453563 7.65114794 24.04814216
> O 10.34557569 1.09302113 21.50022606
> Al 12.01256958 1.93994637 24.16127617
> Al 12.01256958 11.17630724 24.16127617
> Al 0.0 0.24609589 25.54836822
> Al 0.0 4.12598864 25.54836822
> Al 12.01256958 6.31203091 26.93546028
> Al 12.01256958 2.43213816 26.93546028
> Al 12.01256958 4.61818043 24.16127617
> Al 12.01256958 8.49807318 24.16127617
> Al 0.0 10.68411545 25.54836822
> Al 0.0 6.8042227 25.54836822
> Al 12.01256958 8.99026497 26.93546028
> Al 12.01256958 12.87015772 26.93546028
> O 13.48360963 3.2790634 24.16127617
> O 0.93147386 9.83719021 24.16127617
> O 13.67956346 3.2790634 27.04859428
> O 12.7480896 9.83719021 25.43523422
> O 11.27704955 3.2790634 25.43523422
> O 0.73552003 9.83719021 27.04859428
> O 13.67956346 12.02323248 26.82232628
> O 0.73552003 5.46510567 24.27441017
> O 13.67956346 12.02323248 24.27441017
> O 0.73552003 5.46510567 26.82232628
> O 1.47104005 12.02323248 25.54836822
> O 12.94404344 5.46510567 25.54836822
> O 13.48360963 7.65114794 26.93546028
> O 10.54152952 1.09302113 26.93546028
> O 11.27704955 7.65114794 25.66150222
> O 12.7480896 1.09302113 28.20941833
> O 11.27704955 7.65114794 28.20941833
> O 12.7480896 1.09302113 25.66150222
> Al 2.40251392 1.93994637 24.16127617
> Al 2.40251392 11.17630724 24.16127617
> Al 4.80502783 0.24609589 25.54836822
> Al 4.80502783 4.12598864 25.54836822
> Al 2.40251392 6.31203091 26.93546028
> Al 2.40251392 2.43213816 26.93546028
> Al 2.40251392 4.61818043 24.16127617
> Al 2.40251392 8.49807318 24.16127617
> Al 4.80502783 10.68411545 25.54836822
> Al 4.80502783 6.8042227 25.54836822
> Al 2.40251392 8.99026497 26.93546028
> Al 2.40251391 12.87015772 26.93546028
> O 3.87355397 3.2790634 24.16127617
> O 5.73650169 9.83719021 24.16127617
> O 4.0695078 3.2790634 27.04859428
> O 3.13803394 9.83719021 25.43523422
> O 1.66699389 3.2790634 25.43523422
> O 5.54054786 9.83719021 27.04859428
> O 4.0695078 12.02323248 26.82232628
> O 5.54054786 5.46510567 24.27441017
> O 4.0695078 12.02323248 24.27441017
> O 5.54054786 5.46510567 26.82232628
> O 6.27606788 12.02323248 25.54836822
> O 3.33398778 5.46510567 25.54836822
> O 3.87355397 7.65114794 26.93546028
> O 0.93147386 1.09302113 26.93546028
> O 1.66699389 7.65114794 25.66150222
> O 3.13803394 1.09302113 28.20941833
> O 1.66699389 7.65114794 28.20941833
> O 3.13803394 1.09302113 25.66150222
> Al 7.20754175 1.93994637 24.16127617
> Al 7.20754175 11.17630724 24.16127617
> Al 9.61005566 0.24609589 25.54836822
> Al 9.61005566 4.12598864 25.54836822
> Al 7.20754175 6.31203091 26.93546028
> Al 7.20754175 2.43213816 26.93546028
> Al 7.20754175 4.61818043 24.16127617
> Al 7.20754175 8.49807318 24.16127617
> Al 9.61005566 10.68411545 25.54836822
> Al 9.61005566 6.8042227 25.54836822
> Al 7.20754175 8.99026497 26.93546028
> Al 7.20754175 12.87015772 26.93546028
> O 8.6785818 3.2790634 24.16127617
> O 10.54152952 9.83719021 24.16127617
> O 8.87453563 3.2790634 27.04859428
> O 7.94306177 9.83719021 25.43523422
> O 6.47202172 3.2790634 25.43523422
> O 10.34557569 9.83719021 27.04859428
> O 8.87453563 12.02323248 26.82232628
> O 10.34557569 5.46510567 24.27441017
> O 8.87453563 12.02323248 24.27441017
> O 10.34557569 5.46510567 26.82232628
> O 11.08109571 12.02323248 25.54836822
> O 8.13901561 5.46510567 25.54836822
> O 8.6785818 7.65114794 26.93546028
> O 5.73650169 1.09302113 26.93546028
> O 6.47202172 7.65114794 25.66150222
> O 7.94306177 1.09302113 28.20941833
> O 6.47202172 7.65114794 28.20941833
> O 7.94306177 1.09302113 25.66150222
> &END COORD
> &KIND O
> POTENTIAL GTH-PBE-q6
> BASIS_SET DZVP-MOLOPT-SR-GTH
> &END KIND
> &KIND Al
> POTENTIAL GTH-PBE-q3
> BASIS_SET DZVP-MOLOPT-SR-GTH
> &END KIND
> &END SUBSYS
> &DFT
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> ! BASIS_SET_FILE_NAME BASIS_SET
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> ! &EXTERNAL_POTENTIAL
> ! FUNCTION (A/B)*Z
> ! PARAMETERS A
> ! PARAMETERS B
> ! VALUES [eV] 3.0E-4
> ! VALUES [angstrom] 1
> ! &END EXTERNAL_POTENTIAL
> &MGRID
> REL_CUTOFF 60
> NGRIDS 4
> CUTOFF [Ry] 400
> &END MGRID
> &QS
> EPS_PGF_ORB 1e-07
> EPS_DEFAULT 1e-07
> &END QS
> &XC
> &XC_FUNCTIONAL PBE
> &END XC_FUNCTIONAL
> &END XC
> &SCF
> EPS_SCF 1e-05
> MAX_SCF 100
> SCF_GUESS ATOMIC
> EPS_EIGVAL 1e-5
> &OT T
> PRECONDITIONER FULL_SINGLE_INVERSE
> MINIMIZER CG
> LINESEARCH 3PNT
> &END OT
> ! &DIAGONALIZATION ON
> ! ALGORITHM OT
> ! &END DIAGONALIZATION
> &MIXING T
> METHOD PULAY_MIXING
> ALPHA 0.5
> NBUFFER 5
> &END MIXING
> &OUTER_SCF ON
> MAX_SCF 5
> EPS_SCF 1e-5
> &END OUTER_SCF
> &END SCF
> &END DFT
> &END FORCE_EVAL
>
>
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> .
>
>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>
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